1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole

C20H29N3 — CID 24789343

IUPAC1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C20H29N3/c1-2-3-5-8-17-11-13-19(14-12-17)20-16-23(22-21-20)15-18-9-6-4-7-10-18/h11-14,16,18H,2-10,15H2,1H3
InChIKeyRTFUAXUPWBSCBL-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.26
Rot. Bonds7

About 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole

1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole (PubChem CID 24789343) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole
PubChem CID24789343
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C20H29N3/c1-2-3-5-8-17-11-13-19(14-12-17)20-16-23(22-21-20)15-18-9-6-4-7-10-18/h11-14,16,18H,2-10,15H2,1H3
InChIKeyRTFUAXUPWBSCBL-UHFFFAOYSA-N
XLogP5.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole?
The IUPAC name of 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole (CID 24789343) is 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole?
The canonical SMILES for 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole is CCCCCc1ccc(-c2cn(CC3CCCCC3)nn2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole?
The InChIKey is RTFUAXUPWBSCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-2-3-5-8-17-11-13-19(14-12-17)20-16-23(22-21-20)15-18-9-6-4-7-10-18/h11-14,16,18H,2-10,15H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole?
1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole has a molecular weight of 311.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-(4-pentylphenyl)triazole is sourced from PubChem (CID 24789343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).